MMsINC Database Search


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MMsINC code: MMs00586200

Type: Neutral
Formula: C₁₅H₁₆FN₃O₂

SMILES:

Fc1ccccc1Oc1nc(nc(c1)C)N1CCOCC1

InChI:

InChI=1/C15H16FN3O2/c1-11-10-14(21-13-5-3-2-4-12(13)16)18-15(17-11)19-6-8-20-9-7-19/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0393 kcal/mol

Physical Properties
Molecular Weight: 289.31 g/mol	logS: -3.81071	SlogP: 2.55302	Reactive groups: 0

Topological Properties
Globularity: 0.138081	Sterimol/B1: 2.36169	Sterimol/B2: 3.66362	Sterimol/B3: 3.956
Sterimol/B4: 8.91223	Sterimol/L: 12.4009

Surface and Volume Properties
Accessible surface: 511.039	Positive charged surface: 352.768	Negative charged surface: 158.271	Volume: 267.125
Hydrophobic surface: 469.834	Hydrophilic surface: 41.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.